2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H14N4O3S — CID 90055161

IUPAC2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cccc(N2C(=O)Nc3ccccc3S2(=O)=O)n1
InChIInChI=1S/C14H14N4O3S/c1-17(2)12-8-5-9-13(16-12)18-14(19)15-10-6-3-4-7-11(10)22(18,20)21/h3-9H,1-2H3,(H,15,19)
InChIKeyUJQXYVOVLYXSBS-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.89
Rot. Bonds2

About 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 90055161) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID90055161
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cccc(N2C(=O)Nc3ccccc3S2(=O)=O)n1
InChIInChI=1S/C14H14N4O3S/c1-17(2)12-8-5-9-13(16-12)18-14(19)15-10-6-3-4-7-11(10)22(18,20)21/h3-9H,1-2H3,(H,15,19)
InChIKeyUJQXYVOVLYXSBS-UHFFFAOYSA-N
XLogP1.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 90055161) is 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CN(C)c1cccc(N2C(=O)Nc3ccccc3S2(=O)=O)n1.
What is the InChIKey of 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UJQXYVOVLYXSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-17(2)12-8-5-9-13(16-12)18-14(19)15-10-6-3-4-7-11(10)22(18,20)21/h3-9H,1-2H3,(H,15,19).
What are the key properties of 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 318.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dimethylamino)-2-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90055161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).